3-[(3-methoxyphenyl)carbamoyl]propanoic acid

• ChemBase ID: 21780
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(Nc1cc(OC)ccc1)CCC(=O)O
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C11H13NO4/c1-16-9-4-2-3-8(7-9)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)
• InChIKey: DLSAAWQLSTXCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxyphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(3-methoxyphenyl)carbamoyl]propanoic acid
• Synonyms: 4-(3-Methoxyanilino)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00239114
• PubChem SID: 160985087
• PubChem CID: 296135

CALCULATED PROPERTIES

• Acid pKa: 3.797362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8265958
• LogD (pH = 7.4): -2.3854446
• Log P: 0.87814766
• Molar Refractivity: 58.2775 cm^3
• Polarizability: 21.978966 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false